CID 6446520

5-(2-butenylthio)-1-(1-methylethyl)-1h-1,2,4-triazol-3-yl ethanesulfonate

Structural Information

Molecular Formula
C11H19N3O3S2
SMILES
CCS(=O)(=O)OC1=NN(C(=N1)SC/C=C/C)C(C)C
InChI
InChI=1S/C11H19N3O3S2/c1-5-7-8-18-11-12-10(13-14(11)9(3)4)17-19(15,16)6-2/h5,7,9H,6,8H2,1-4H3/b7-5+
InChIKey
BEJQXTKGOPRAPT-FNORWQNLSA-N
Compound name
[5-[(E)-but-2-enyl]sulfanyl-1-propan-2-yl-1,2,4-triazol-3-yl] ethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09408 168.8
[M+Na]+ 328.07602 178.0
[M-H]- 304.07952 168.8
[M+NH4]+ 323.12062 182.9
[M+K]+ 344.04996 173.8
[M+H-H2O]+ 288.08406 162.2
[M+HCOO]- 350.08500 177.5
[M+CH3COO]- 364.10065 200.1
[M+Na-2H]- 326.06147 166.5
[M]+ 305.08625 176.2
[M]- 305.08735 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.